ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(1-piperidin-1-iumylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-(2,5-dimethylphenyl)-2-keto-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C21H30N3O3+ MolecularWeight: 372.4812

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=C(C=CC(=C2)C)C)C[NH+]3CCCCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=C(C=CC(=C2)C)C)C[NH+]3CCCCC3

InChI

InChI=1S/C21H29N3O3/c1-4-27-20(25)18-17(13-24-10-6-5-7-11-24)22-21(26)23-19(18)16-12-14(2)8-9-15(16)3/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/p+1/t19-/m0/s1